(5E)-3-(3-chlorophenyl)-5-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C23H12ClF3N2O5S — CID 126222450

About (5E)-3-(3-chlorophenyl)-5-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-(3-chlorophenyl)-5-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126222450) has the molecular formula C23H12ClF3N2O5S and a molecular weight of 520.87 g/mol. Its IUPAC name is (5E)-3-(3-chlorophenyl)-5-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-(3-chlorophenyl)-5-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126222450
• Molecular Formula: C23H12ClF3N2O5S
• Molecular Weight: 520.87 g/mol
• Exact Mass: 520.01
• IUPAC Name: (5E)-3-(3-chlorophenyl)-5-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C/c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)C(=O)N1c1cccc(Cl)c1
• InChI: InChI=1S/C23H12ClF3N2O5S/c24-15-2-1-3-16(12-15)28-21(30)20(35-22(28)31)10-13-4-7-17(8-5-13)34-19-9-6-14(23(25,26)27)11-18(19)29(32)33/h1-12H/b20-10+
• InChIKey: GOEFMNFAVNECSZ-KEBDBYFISA-N
• XLogP: 7.30
• TPSA: 89.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.87
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(3-chlorophenyl)-5-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-(3-chlorophenyl)-5-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126222450) is (5E)-3-(3-chlorophenyl)-5-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-3-(3-chlorophenyl)-5-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-3-(3-chlorophenyl)-5-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)C(=O)N1c1cccc(Cl)c1.

What is the InChIKey of (5E)-3-(3-chlorophenyl)-5-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is GOEFMNFAVNECSZ-KEBDBYFISA-N. The full InChI is InChI=1S/C23H12ClF3N2O5S/c24-15-2-1-3-16(12-15)28-21(30)20(35-22(28)31)10-13-4-7-17(8-5-13)34-19-9-6-14(23(25,26)27)11-18(19)29(32)33/h1-12H/b20-10+.

What are the key properties of (5E)-3-(3-chlorophenyl)-5-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

(5E)-3-(3-chlorophenyl)-5-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 520.87 g/mol, XLogP of 7.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(3-chlorophenyl)-5-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126222450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).